Extension of the cubic-plus-association (CPA) equation of state to amines

Mads Kristian Kaarsholm, Samer Derawi, Michael Locht Michelsen, Georgios Kontogeorgis

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The cubic-plus-association (CPA) equation of state has been extended to modeling mixtures containing amines. Special focus was given to primary and secondary amines, which are known to self-associate, thus forming hydrogen bonds in mixtures with alkanes. Pure-compound parameters have been determined from vapor pressure and liquid density data, but phase equilibrium data were also used as guidance for selecting the optimum sets among those which best represent the pure-compound properties. Diethylamine was modeled as a two-site molecule, whereas the two primary amines considered (methylamine, ethylamine) were modeled using both the two-site and three-site schemes. Both schemes perform overall equally well, when care is exercised in the parameter estimation, by giving more weight on the vapor pressures rather than the liquid densities. Thus, only results using the two-site scheme are shown. Excellent binary vapor-liquid equilibria have been obtained for amine + aliphatic hydrocarbons with a low value of the binary interaction parameter. Satisfactory results are obtained also for cross-associating systems with alcohols but less so with water, using, moreover, a rather high value of the interaction parameter.
Original languageEnglish
JournalIndustrial & Engineering Chemistry Research
Volume44
Issue number12
Pages (from-to)4406-4413
ISSN0888-5885
DOIs
Publication statusPublished - 2005

Cite this

Kaarsholm, Mads Kristian ; Derawi, Samer ; Michelsen, Michael Locht ; Kontogeorgis, Georgios. / Extension of the cubic-plus-association (CPA) equation of state to amines. In: Industrial & Engineering Chemistry Research. 2005 ; Vol. 44, No. 12. pp. 4406-4413.
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title = "Extension of the cubic-plus-association (CPA) equation of state to amines",
abstract = "The cubic-plus-association (CPA) equation of state has been extended to modeling mixtures containing amines. Special focus was given to primary and secondary amines, which are known to self-associate, thus forming hydrogen bonds in mixtures with alkanes. Pure-compound parameters have been determined from vapor pressure and liquid density data, but phase equilibrium data were also used as guidance for selecting the optimum sets among those which best represent the pure-compound properties. Diethylamine was modeled as a two-site molecule, whereas the two primary amines considered (methylamine, ethylamine) were modeled using both the two-site and three-site schemes. Both schemes perform overall equally well, when care is exercised in the parameter estimation, by giving more weight on the vapor pressures rather than the liquid densities. Thus, only results using the two-site scheme are shown. Excellent binary vapor-liquid equilibria have been obtained for amine + aliphatic hydrocarbons with a low value of the binary interaction parameter. Satisfactory results are obtained also for cross-associating systems with alcohols but less so with water, using, moreover, a rather high value of the interaction parameter.",
author = "Kaarsholm, {Mads Kristian} and Samer Derawi and Michelsen, {Michael Locht} and Georgios Kontogeorgis",
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doi = "10.1021/ie0490029",
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journal = "Industrial & Engineering Chemistry Research",
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publisher = "American Chemical Society",
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Extension of the cubic-plus-association (CPA) equation of state to amines. / Kaarsholm, Mads Kristian; Derawi, Samer; Michelsen, Michael Locht; Kontogeorgis, Georgios.

In: Industrial & Engineering Chemistry Research, Vol. 44, No. 12, 2005, p. 4406-4413.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Extension of the cubic-plus-association (CPA) equation of state to amines

AU - Kaarsholm, Mads Kristian

AU - Derawi, Samer

AU - Michelsen, Michael Locht

AU - Kontogeorgis, Georgios

PY - 2005

Y1 - 2005

N2 - The cubic-plus-association (CPA) equation of state has been extended to modeling mixtures containing amines. Special focus was given to primary and secondary amines, which are known to self-associate, thus forming hydrogen bonds in mixtures with alkanes. Pure-compound parameters have been determined from vapor pressure and liquid density data, but phase equilibrium data were also used as guidance for selecting the optimum sets among those which best represent the pure-compound properties. Diethylamine was modeled as a two-site molecule, whereas the two primary amines considered (methylamine, ethylamine) were modeled using both the two-site and three-site schemes. Both schemes perform overall equally well, when care is exercised in the parameter estimation, by giving more weight on the vapor pressures rather than the liquid densities. Thus, only results using the two-site scheme are shown. Excellent binary vapor-liquid equilibria have been obtained for amine + aliphatic hydrocarbons with a low value of the binary interaction parameter. Satisfactory results are obtained also for cross-associating systems with alcohols but less so with water, using, moreover, a rather high value of the interaction parameter.

AB - The cubic-plus-association (CPA) equation of state has been extended to modeling mixtures containing amines. Special focus was given to primary and secondary amines, which are known to self-associate, thus forming hydrogen bonds in mixtures with alkanes. Pure-compound parameters have been determined from vapor pressure and liquid density data, but phase equilibrium data were also used as guidance for selecting the optimum sets among those which best represent the pure-compound properties. Diethylamine was modeled as a two-site molecule, whereas the two primary amines considered (methylamine, ethylamine) were modeled using both the two-site and three-site schemes. Both schemes perform overall equally well, when care is exercised in the parameter estimation, by giving more weight on the vapor pressures rather than the liquid densities. Thus, only results using the two-site scheme are shown. Excellent binary vapor-liquid equilibria have been obtained for amine + aliphatic hydrocarbons with a low value of the binary interaction parameter. Satisfactory results are obtained also for cross-associating systems with alcohols but less so with water, using, moreover, a rather high value of the interaction parameter.

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